4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline

C17H16ClN — CID 162482600

IUPAC4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline
SMILESCc1cc2c(ccc3c(Cl)nccc32)cc1C(C)C
InChIInChI=1S/C17H16ClN/c1-10(2)15-9-12-4-5-14-13(6-7-19-17(14)18)16(12)8-11(15)3/h4-10H,1-3H3
InChIKeyXLUFKJPTZUOHNE-UHFFFAOYSA-N
MW269.77 g/mol
LogP5.47
Rot. Bonds1

About 4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline

4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline (PubChem CID 162482600) has the molecular formula C17H16ClN and a molecular weight of 269.77 g/mol. Its IUPAC name is 4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline.

Molecular Properties

Compound Name4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline
PubChem CID162482600
Molecular FormulaC17H16ClN
Molecular Weight269.77 g/mol
Exact Mass269.10
IUPAC Name4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline
SMILESCc1cc2c(ccc3c(Cl)nccc32)cc1C(C)C
InChIInChI=1S/C17H16ClN/c1-10(2)15-9-12-4-5-14-13(6-7-19-17(14)18)16(12)8-11(15)3/h4-10H,1-3H3
InChIKeyXLUFKJPTZUOHNE-UHFFFAOYSA-N
XLogP5.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.77
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-chloro-6-methyl-4-propan-2-ylisoquinoline
CID 115063224
1-chloro-5-iodo-6-methylisoquinoline
CID 58466468
1,7-dimethyl-2,6-di(propan-2-yl)anthracene
CID 142283655
4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline
CID 159366512
1-chloro-7-methylisoquinoline-6-carboxylic acid
CID 161064816
2,7-dichloro-1,8-phenanthroline
CID 14040331
6-methyl-1,2,7-tri(propan-2-yl)naphthalene
CID 142283671
2-chloro-3-fluoro-4-propan-2-ylpyridine
CID 59849657
ethane;6-methyl-4-propan-2-ylbenzo[h]quinoline
CID 168983900
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
7-methyl-4-propan-2-yl-8-propylquinoline
CID 168983866
6-bromo-1-chloroisoquinoline;6-bromo-1-propan-2-yloxyisoquinoline
CID 161127425

Frequently Asked Questions

What is the IUPAC name of 4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline?
The IUPAC name of 4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline (CID 162482600) is 4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline.
What is the SMILES notation for 4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline?
The canonical SMILES for 4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline is Cc1cc2c(ccc3c(Cl)nccc32)cc1C(C)C.
What is the InChIKey of 4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline?
The InChIKey is XLUFKJPTZUOHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN/c1-10(2)15-9-12-4-5-14-13(6-7-19-17(14)18)16(12)8-11(15)3/h4-10H,1-3H3.
What are the key properties of 4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline?
4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline has a molecular weight of 269.77 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline is sourced from PubChem (CID 162482600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).